N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide

C31H49N7O8S — CID 170041982

IUPACN-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide
SMILESCCC(C)C(=O)N(CO)CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCSCCC(N)=O
InChIInChI=1S/C31H49N7O8S/c1-3-22(2)31(46)38(21-39)14-9-5-8-12-26(41)33-17-27(42)34-19-29(44)37-24(16-23-10-6-4-7-11-23)30(45)35-18-28(43)36-20-47-15-13-25(32)40/h4,6-7,10-11,22,24,39H,3,5,8-9,12-21H2,1-2H3,(H2,32,40)(H,33,41)(H,34,42)(H,35,45)(H,36,43)(H,37,44)/t22?,24-/m0/s1
InChIKeyGCANZILNYYJAAZ-GITCGBDTSA-N
MW679.84 g/mol
LogP-0.87
Rot. Bonds24

About N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide

N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide (PubChem CID 170041982) has the molecular formula C31H49N7O8S and a molecular weight of 679.84 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide.

Molecular Properties

Compound NameN-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide
PubChem CID170041982
Molecular FormulaC31H49N7O8S
Molecular Weight679.84 g/mol
Exact Mass679.34
IUPAC NameN-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide
SMILESCCC(C)C(=O)N(CO)CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCSCCC(N)=O
InChIInChI=1S/C31H49N7O8S/c1-3-22(2)31(46)38(21-39)14-9-5-8-12-26(41)33-17-27(42)34-19-29(44)37-24(16-23-10-6-4-7-11-23)30(45)35-18-28(43)36-20-47-15-13-25(32)40/h4,6-7,10-11,22,24,39H,3,5,8-9,12-21H2,1-2H3,(H2,32,40)(H,33,41)(H,34,42)(H,35,45)(H,36,43)(H,37,44)/t22?,24-/m0/s1
InChIKeyGCANZILNYYJAAZ-GITCGBDTSA-N
XLogP-0.87
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide with MolForge

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Related Compounds

(Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide
CID 166689374
N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756
N-[2-[[2-[[(2S)-1-[[2-[[(3R)-3,4-diamino-2-methyl-4-oxobutan-2-yl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170035707
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
(2S)-2-(heptanoylamino)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 161383638
6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-[[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170038712

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide?
The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide (CID 170041982) is N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide.
What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide?
The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide is CCC(C)C(=O)N(CO)CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCSCCC(N)=O.
What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide?
The InChIKey is GCANZILNYYJAAZ-GITCGBDTSA-N. The full InChI is InChI=1S/C31H49N7O8S/c1-3-22(2)31(46)38(21-39)14-9-5-8-12-26(41)33-17-27(42)34-19-29(44)37-24(16-23-10-6-4-7-11-23)30(45)35-18-28(43)36-20-47-15-13-25(32)40/h4,6-7,10-11,22,24,39H,3,5,8-9,12-21H2,1-2H3,(H2,32,40)(H,33,41)(H,34,42)(H,35,45)(H,36,43)(H,37,44)/t22?,24-/m0/s1.
What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide?
N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide has a molecular weight of 679.84 g/mol, XLogP of -0.87, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[hydroxymethyl(2-methylbutanoyl)amino]hexanamide is sourced from PubChem (CID 170041982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).